SMILES:
CC1=NC=CN=C1CC(C)C
Aroma Description:
herbal, green, sugar1
SMILES:
CC1=NC=CN=C1CC(C)C
Aroma Description:
herbal, green, sugar
| Receptor | Agonist? | Dock Score | Pose1 | LSRB - LSP | Correlated Perceptual Qualities |
|---|
Dock Score: This is a measure of whether the algorithm thinks the odorant is an agonist of the receptor.
Affinity: The binding affinity, in kJ/mol, of the ligand docked in the active or inactive model, whichever is greater.
LSP: Ligand Surface Polarity, i.e. how much of the ligand's surface is hydrophilic.
LSRB: Ligand Surface Receptor Binding, i.e. how much of the ligand's surface interacts with receptor atoms.
1.) The Good Scents Company
2.) Chatelain P., Wilkin F., Veithen A., Philippeau M., Noiset O., Quesnel Y. Sensorial Chemistry: Functional characterization and structure-activity relationship understanding of OR5K1 and OR2AG1 allow to design and synthetize new selective compounds. Chem. Senses. 2017;42:e28.
3.) Françoise, W., Philippeau, M., Veithen, A., Chatelain, P., & Quesnel, Y. (2016, May). Functional characterization of human olfactory receptors responding to pyrazine odorants. In CHEMICAL SENSES (Vol. 41, No. 4, pp. 433-434). GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND: OXFORD UNIV PRESS.
4.) Zhao W, Ho L, Varghese M, Yemul S, Dams-O'Connor K, Gordon W, Knable L, Freire D, Haroutunian V, Pasinetti GM. Decreased level of olfactory receptors in blood cells following traumatic brain injury and potential association with tauopathy. J Alzheimers Dis. 2013;34(2):417-429. doi: 10.3233/JAD-121894. PMID: 23241557; PMCID: PMC3968322.